Title of article :
A DFT study on Sumanene, Corannulene and Nanosheet as the Anodes in Li−Ion Batteries
Author/Authors :
Gharibzadeh ، Fatehmeh Department of Chemistry - Islamic Azad University, Tabriz Branch , Vessally ، Esmail Department of Chemistry - Payame Noor University , Edjlali ، Ladan Department of Chemistry - Islamic Azad University, Tabriz Branch , Es’haghi ، Moosa Department of Chemistry - Islamic Azad University, Tabriz Branch , Mohammadi ، Robab Department of Chemistry - Payame Noor University
Abstract :
Herein, we studied interactions between the Li neutral atom and Li+ ion and three types of nanoparticles including sumanene (Sum), corannulene (Cor), and nanosheet to obtain the cell voltage (V) for Li−ion batteries (LIBs). Total energies, geometry optimizations, Frontier Molecular Orbital (FMO), and Density of States (DOS) analyses have been obtained using M06−2X level of theory and 6−31+G (d,p) basis set. DFT calculations clarified that the changes of energy adsorption between Li+ ion and nanoparticles, Ead, are in the order: Sheet Sum−I Cor Cor−I Sum. However, the Vcell for Sum is the highest. The changes in Vcell of Li−ion batteries (LIBs) are in the order: Sum Sheet Sum−i Cor Cor−i. This study theoretically indicates the possibility of Li as the anode in the battery field.
Keywords :
DFT study , Sumanene , Corannulene , Nanosheet , Li−ion Batteries
Journal title :
Iranian Journal of Chemistry and Chemical Engineering (IJCCE)
Journal title :
Iranian Journal of Chemistry and Chemical Engineering (IJCCE)
